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CH2FCl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Chlorofluoromethane |
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Chlorine nqcc's in chlorofluoromethane were determined by Muller [1], by Nandi
and Chatterji [2], and by Blanco et al. [3]. An effective molecular structure (ro) was derived by Blanco et al.; a semi-experimental equilibrium structure (reSE) by Vogt et al. [4].
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Calculation was made here of the chlorine nqcc's on these ro and reSE
structures. Calculated and experimental [3] nqcc's are compared
in Tables 1 and 2. Structure parameters are given in Table 3.
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In Tables 1 and 2, subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. ETA = (Xxx - Xyy)/Xzz.
Ø (degrees) is the angle between its subscripted
parameters.
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RMS is the root mean square difference
between calculated and experimental diagonal nqcc's (percentage of the
average of the magnitudes of the experimental nqcc's). RSD is the
calibration residual standard deviation for the B1LYP/TZV(3df,2p) model
for calculation of the chlorine efg's/nqcc's.
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Table 1. 35Cl
nqcc's in CH2FCl (MHz). Calculation was made on the ro [3] and reSE [4] molecular structures. |
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Calc /ro |
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Calc /reSE |
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Expt. [3] |
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Xaa |
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53.01 |
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52.77
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52.570(26) |
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Xbb |
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13.39 |
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13.55
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13.469(20) |
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Xcc |
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39.62 |
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39.22
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39.059(18) |
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|Xab| |
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40.71 |
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39.86
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43.7(23) |
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RMS |
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0.42 (1.2 %) |
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0.15 (0.44 %)
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RSD |
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0.49 (1.1 %) |
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0.49 (1.1 %) |
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Xxx |
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32.72 |
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32.24
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35.20(186) |
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Xyy |
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39.62 |
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39.22 |
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39.059(18) |
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Xzz |
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72.34 |
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71.46
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74.30(187) |
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ETA |
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0.095 |
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0.098
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0.0519 |
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Øz,a |
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25.40 |
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25.12
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26(3) |
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Øa,CCl |
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24.8 |
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24.64
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Øz,CCl |
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0.6 |
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0.48
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Table 2. 37Cl
nqcc's in CH2FCl (MHz). Calculation was made on the ro [3] and reSE [4] molecular structures. |
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Calc /ro |
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Calc /reSE |
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Expt. [3] |
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Xaa |
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41.96 |
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41.76
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41.566(32) |
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Xbb |
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10.73 |
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10.85
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10.774(27) |
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Xcc |
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31.22 |
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30.91
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30.788(27) |
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|Xab| |
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31.94 |
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31.27
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38.02(250) |
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RMS |
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0.34 (1.2 %) |
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0.14 (0.50 %)
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RSD |
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0.44 (1.1 %) |
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0.44 (1.1 %)
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| Table 3. CH2FCl Molecular structure parameters ro
[3] and reSE [4] (Å and degrees). |
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ro |
reSE |
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CCl |
1.7621(2) | 1.7641(3)
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CF |
1.370(1) | 1.3595(3)
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CH |
1.09(1) | 1.0847(2) |
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ClCF |
110.1(5) | 110.03(1)
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ClCH |
109.4(30) | 107.91(2)
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HCH |
110.4(50) | 112.52(3)
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[1] N.Muller, J.Am.Chem.Soc. 75,860(1953). |
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[2] R.N.Nandi and A.Chatterji, Spectrochim.Acta
31A, 603(1975). |
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[3] S.Blanco, A.Lesarri, J.C.López,
J.L.Alonso, and A.Guarnier, J.Mol.Spectrosc. 174,397(1995). |
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[4] N.Vogt, J.Demaison, and H.D.Rudolph, Mol.Phys. 112,2873(2014).
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CHF2Cl |
CF3Cl |
CH3Cl |
CH2Cl2 |
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CF2Cl2 |
CHCl3 |
CFCl3 |
CH2BrCl |
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CF2BrCl |
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Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures of Chlorofluoromethanes.
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Table of Contents |
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Molecules/Chlorine |
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CH2FCl.html |
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Last
Modified 3 July 2014 |
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